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ASINEX-ZINC00923744

 MMsINC code: MMs00222460
Type: Neutral
Formula: C24H30N2O5S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cccc(C)c1C)C1CCCCC1)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C24H30N2O5S/c1-17-8-7-11-22(18(17)2)25-23(27)16-26(20-9-5-4-6-10-20)32(29,30)21-14-12-19(13-15-21)24(28)31-3/h7-8,11-15,20H,4-6,9-10,16H2,1-3H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.579 g/mol  logS: -5.78213  SlogP: 4.05214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183451  Sterimol/B1: 2.09618  Sterimol/B2: 4.01678  Sterimol/B3: 5.88521
  Sterimol/B4: 12.1988  Sterimol/L: 15.8161 
 
 Surface and Volume Properties
  Accessible surface: 708.671  Positive charged surface: 465.033  Negative charged surface: 243.638  Volume: 433.125
  Hydrophobic surface: 600.571  Hydrophilic surface: 108.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.